Crystallography Open Database

Information card for entry 8104809

Preview

Coordinates	8104809.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	<i>ortho</i>-trifluoromethyl-hexylanilide
Chemical name	<i>ortho</i>-trifluoromethyl-hexylanilide
Formula	C13 H16 F3 N O
Calculated formula	C13 H16 F3 N O
SMILES	FC(F)(F)c1c(NC(=O)CCCCC)cccc1
Title of publication	Crystal structure of N-(2-(trifluoromethyl)phenyl)hexanamide, C13H16F3NO
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	291 - 292
a	4.7889 ± 0.0004 Å
b	11.7867 ± 0.001 Å
c	12.5323 ± 0.0011 Å
α	100.762 ± 0.005°
β	100.232 ± 0.004°
γ	100.683 ± 0.004°
Cell volume	666.19 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273810 (current)	2022-03-18	cif/ Adding structures of 8104809 via cif-deposit CGI script.	8104809.cif